GENERAL INFO

Title: 000025142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -420.923754160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4836 0.1833 -0.1649 0.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9349 -58.6893 -60.5825 3.7995 0.8671 -0.2018

JOB |

Energies

Energy Value Units
SCF Done: -420.923777164 Eh
Zero-point correction 0.186760 Eh
Thermal correction to Energy 0.196838 Eh
Thermal correction to Enthalpy 0.197783 Eh
Thermal correction to Gibbs Free Energy 0.149751 Eh
Sum of electronic and zero-point Energies -420.737017 Eh
Sum of electronic and thermal Energies -420.726939 Eh
Sum of electronic and thermal Enthalpies -420.725995 Eh
Sum of electronic and thermal Free Energies -420.774026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4948 0.2145 -0.0595 0.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7792 -59.2521 -60.3634 2.5222 2.5840 0.5382

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